3-(1-hydroxycyclopentyl)propyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C21H30O3 — CID 23517407

IUPAC3-(1-hydroxycyclopentyl)propyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C(OCCCC1(O)CCCC1)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C21H30O3/c22-20(24-9-3-8-21(23)6-1-2-7-21)17-12-15-11-16(17)19-14-5-4-13(10-14)18(15)19/h4-5,13-19,23H,1-3,6-12H2
InChIKeyRYYWKNPAWCFRJF-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.71
Rot. Bonds5

About 3-(1-hydroxycyclopentyl)propyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

3-(1-hydroxycyclopentyl)propyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 23517407) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 3-(1-hydroxycyclopentyl)propyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name3-(1-hydroxycyclopentyl)propyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID23517407
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name3-(1-hydroxycyclopentyl)propyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C(OCCCC1(O)CCCC1)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C21H30O3/c22-20(24-9-3-8-21(23)6-1-2-7-21)17-12-15-11-16(17)19-14-5-4-13(10-14)18(15)19/h4-5,13-19,23H,1-3,6-12H2
InChIKeyRYYWKNPAWCFRJF-UHFFFAOYSA-N
XLogP3.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 23377191
2-hydroxyethyl (2S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 71195761
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172846129
(1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172737418
propoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 141353382
methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 11183564
(2-cyclooctyloxy-2-oxoethyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 141353366
1,3-dioxolan-4-ylmethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 23561059
2-methylpropoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 141353298
(3-ethyloxetan-3-yl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139967533
cyclopentyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;ethane
CID 157102741
(1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 177458663

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxycyclopentyl)propyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of 3-(1-hydroxycyclopentyl)propyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 23517407) is 3-(1-hydroxycyclopentyl)propyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for 3-(1-hydroxycyclopentyl)propyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for 3-(1-hydroxycyclopentyl)propyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is O=C(OCCCC1(O)CCCC1)C1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 3-(1-hydroxycyclopentyl)propyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is RYYWKNPAWCFRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c22-20(24-9-3-8-21(23)6-1-2-7-21)17-12-15-11-16(17)19-14-5-4-13(10-14)18(15)19/h4-5,13-19,23H,1-3,6-12H2.
What are the key properties of 3-(1-hydroxycyclopentyl)propyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
3-(1-hydroxycyclopentyl)propyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 330.47 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxycyclopentyl)propyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 23517407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).